2,2,2-trifluoroethyl N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}carbamate

• ChemBase ID: 284721
• Molecular Formular: C11H13F3N2O2S
• Molecular Mass: 294.2933296
• Monoisotopic Mass: 294.06498333
• SMILES: c1(nc2c(s1)CCCCC2)NC(=O)OCC(F)(F)F
• Canonical SMILES: O=C(Nc1nc2c(s1)CCCCC2)OCC(F)(F)F
• InChI: InChI=1S/C11H13F3N2O2S/c12-11(13,14)6-18-10(17)16-9-15-7-4-2-1-3-5-8(7)19-9/h1-6H2,(H,15,16,17)
• InChIKey: UULBDTBPXYCHSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}carbamate
• Synonyms: 2,2,2-trifluoroethyl N-{4H,5H,6H,7H,8H-cyclohepta[d][1,3]thiazol-2-yl}carbamate

Database IDs

• MDL Number: MFCD20502241
• PubChem SID: 180670252
• PubChem CID: 53619518

CALCULATED PROPERTIES

• Acid pKa: 12.168639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0314426
• LogD (pH = 7.4): 4.031556
• Log P: 4.0315647
• Molar Refractivity: 64.2739 cm^3
• Polarizability: 23.473698 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.606

Product Information

• Purity: 95%